GENERAL INFO

Title: Butanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215780
Program: Gaussian 16 ES64L-G16RevA.03
Author: Habets, Thomas
Formula: C4H10O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -233.665638247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0030 1.6983 -0.0176 1.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6019 -34.6014 -33.3241 4.3775 -0.0641 -0.0034

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